2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol

C13H18F3NO2 — CID 115491524

IUPAC2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
SMILESCOc1cccc(CNCCCCC(F)(F)F)c1O
InChIInChI=1S/C13H18F3NO2/c1-19-11-6-4-5-10(12(11)18)9-17-8-3-2-7-13(14,15)16/h4-6,17-18H,2-3,7-9H2,1H3
InChIKeyQVVFZDUDBMYILR-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.22
Rot. Bonds7

About 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol

2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol (PubChem CID 115491524) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
PubChem CID115491524
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
SMILESCOc1cccc(CNCCCCC(F)(F)F)c1O
InChIInChI=1S/C13H18F3NO2/c1-19-11-6-4-5-10(12(11)18)9-17-8-3-2-7-13(14,15)16/h4-6,17-18H,2-3,7-9H2,1H3
InChIKeyQVVFZDUDBMYILR-UHFFFAOYSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
2-[(4-hydroxypentylamino)methyl]-6-methoxyphenol
CID 107267707
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
5,5,5-trifluoro-N-[(2-prop-2-enoxyphenyl)methyl]pentan-1-amine
CID 115491359
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
2-[(2,3-dimethylbutylamino)methyl]-6-methoxyphenol
CID 64569461
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol?
The IUPAC name of 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol (CID 115491524) is 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol is COc1cccc(CNCCCCC(F)(F)F)c1O.
What is the InChIKey of 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol?
The InChIKey is QVVFZDUDBMYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-19-11-6-4-5-10(12(11)18)9-17-8-3-2-7-13(14,15)16/h4-6,17-18H,2-3,7-9H2,1H3.
What are the key properties of 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol?
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol has a molecular weight of 277.29 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol is sourced from PubChem (CID 115491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).